66890277 -OEChem-03282419133D 43 45 0 0 0 0 0 0 0999 V2000 -0.6057 -0.5333 -1.6600 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -0.6843 -2.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -1.3672 -2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -2.1401 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 1.1255 -1.7034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -3.7511 -0.3987 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 1.4099 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -0.7849 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.0344 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.9896 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -1.7306 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.2297 2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 0.7201 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -1.9260 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -1.1755 2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -2.5340 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 1.6852 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -0.4935 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 1.5749 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 1.4367 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -0.7420 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 0.2231 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 2.5681 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 1.0329 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 2.9828 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 2.3778 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 1.9544 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 1.1708 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 0.3514 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -2.6588 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -1.3258 3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 1.8307 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 2.6354 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -1.2608 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 2.1880 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 -1.6872 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 0.0294 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 3.0315 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 0.2751 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -4.0837 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -4.3476 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 3.7563 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 2.6657 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 24 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 66890277 > 0.8 > 2 53 169 155 238 115 220 108 182 185 44 45 52 190 121 136 130 232 246 171 142 213 145 119 43 194 204 111 129 113 106 140 208 92 210 161 154 124 73 259 201 237 144 256 147 240 163 60 260 263 224 139 166 120 56 114 229 212 36 143 96 266 78 150 168 158 57 165 49 265 148 225 13 174 118 105 42 176 3 261 74 149 10 252 172 164 218 34 127 189 71 99 90 39 196 37 157 117 227 248 116 202 59 241 63 64 131 214 192 264 95 126 33 219 48 207 184 160 216 234 228 188 179 28 173 262 75 77 103 217 197 209 84 98 226 162 159 87 223 107 27 251 83 61 211 21 177 250 11 222 198 254 4 186 110 65 66 86 26 82 170 175 249 123 152 31 38 67 257 199 133 51 128 233 200 22 79 146 247 16 9 125 72 54 112 267 253 167 230 70 1 80 156 18 25 135 35 50 215 153 69 235 138 203 221 40 89 58 15 104 81 47 258 14 151 193 94 12 231 187 55 46 239 97 134 122 68 245 91 30 93 17 23 243 109 8 244 76 181 255 7 206 19 191 88 132 6 20 205 32 101 62 141 100 5 242 180 41 137 236 183 29 195 85 178 102 24 > 41 1 1.45 10 0.29 11 0.09 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.16 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.42 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.37 42 0.15 43 0.15 5 -0.76 6 -0.8 7 -0.62 8 -0.01 9 -0.14 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 13 17 18 20 21 22 rings 6 7 19 23 24 25 26 rings 6 8 9 11 12 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03FCAA2500000002 > 85.4792 > 45.697 > 10291535 26 18201718479286998128 10948715 1 18199752453368979213 11115154 58 17977936114990361695 11405975 8 18410851062973220392 11578080 2 17552411752484305076 1200032 147 16555953905886852105 12293681 4 18272093764541734648 12403814 3 17845094150096081526 12633257 1 17749102318979752756 12788726 201 18265882730466671275 13149001 5 14404027293699917357 133893 2 15866284244841262578 13583140 156 17917430977701943160 14251751 93 18411135818418845289 14468879 13 18202565081601498764 14713325 29 18272373100212781294 15534591 1 18409442570564765744 15664445 248 16331824313824001055 17349148 13 14908185240078011916 20600515 1 16376891100802633312 21033648 29 17895181174308776580 21756936 100 18339353085277122120 23419403 2 17198026996300845239 23557571 272 18265331888336747874 23558518 356 18044658839174418624 23559900 14 16445308144076261428 3380486 145 16962959446166043530 404807 14 15761643504288185262 427121 178 17971493822384326777 5104073 3 18339067277601394368 59755656 520 18261674779292191656 7399639 24 17624964324935268104 81228 2 17896040025748380664 > 506.37 8.82 3.26 1.98 11.13 0.92 -0.32 -5.2 0.44 -3.96 -0.63 -0.49 0.83 -0.26 > 1092.071 > 277.1 > 2 5 10 $$$$